70039725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 2 -1 3 1 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 19 20 20 20 9 12 20 18 19 6 7 8 10 11 9 13 12 14 17 15 18 16 19 21 15 22 16 23 24 25 26 27 28 29 33 30 31 32 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6.6254 6.6254 2.261 2.261 2.2762 2.2762 1.4102 3.1701 1.4089 1.4102 3.1701 3.1323 0.5441 4.0762 0.5441 4.0762 0.5392 1.4089 3.1323 2.2413 3.6591 0.0072 4.6119 0.0072 4.6119 0.8452 0 0.2332 0.8697 2.8612 2.2291 1.6214 3.6591 1.7989 4.3157 4.9983 0 2.9991 1.9991 3.4991 3.5338 4.4908 1.4991 1.4645 4.5248 2.9991 3.02 1.9991 1.9783 4.9844 0.5074 0.4735 5.9981 4.8518 3.3091 3.332 1.6891 1.6663 5.5236 5.2904 4.4452 0.2014 6.0103 6.618 5.9859 0.1465 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 13 14 9 12 18 19 6 7 8 10 11 9 13 12 14 15 18 16 19 15 16 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B00000600000000000000000000000000000000003C7881000000000000B1FE00001C00000000000C08C11E043E80D30C1000A0033467440082802031002008D8203844980820E2C09191842008608000C8C8071080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene;dichloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene;dichloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.0<SUP>4,16</SUP>.0<SUP>11,15</SUP>]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene;dichloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene;dichloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene;dichloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6-dimethyl-13-aza-6-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene;dichloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13N2.2ClH/c1-10-14-6-5-12-8-17-7-11-3-4-13(9-18(10)2)16(14)15(11)12;;/h3-9H,1-2H3;2*1H/q+1;;/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FHMBYIAPLBPMRX-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.0455788 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H13Cl2N2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=[N+](C=C2C=CC3=CN=CC4=C3C2=C1C=C4)C.[Cl-].[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=[N+](C=C2C=CC3=CN=CC4=C3C2=C1C=C4)C.[Cl-].[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 16.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.0455788 20 0 0 0 0 0 0 0 3 -1